GENERAL INFO

Title: 000192713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1544.04164678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1611 -1.4671 3.5642 8.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8862 -160.5151 -178.6913 -0.1326 0.5197 -7.1909

JOB |

Energies

Energy Value Units
SCF Done: -1544.04164695 Eh
Zero-point correction 0.430500 Eh
Thermal correction to Energy 0.460035 Eh
Thermal correction to Enthalpy 0.460980 Eh
Thermal correction to Gibbs Free Energy 0.367831 Eh
Sum of electronic and zero-point Energies -1543.611147 Eh
Sum of electronic and thermal Energies -1543.581612 Eh
Sum of electronic and thermal Enthalpies -1543.580667 Eh
Sum of electronic and thermal Free Energies -1543.673816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8277 3.0946 3.1520 8.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8147 -169.3669 -173.5926 12.9757 0.1194 11.9263

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